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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9619 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-03-07 22:06:44 +00:00
parent c4777f3ec9
commit 1cdaba9662
4 changed files with 9 additions and 7 deletions
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4
src/KSPACE/ewald_disp.cpp
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@ -38,7 +38,6 @@ using namespace MathSpecial;
#define SMALL 0.00001
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
//#define DEBUG
@ -48,7 +47,10 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");
ewaldflag = dispersionflag = 1;
accuracy_relative = fabs(atof(arg[0]));
memset(function, 0, EWALD_NORDER*sizeof(int));
kenergy = kvirial = NULL;
cek_local = cek_global = NULL;

2
src/KSPACE/pair_lj_cut_tip4p_long.cpp
View File

@ -51,9 +51,9 @@ using namespace LAMMPS_NS;
PairLJCutTIP4PLong::PairLJCutTIP4PLong(LAMMPS *lmp) :
PairLJCutCoulLong(lmp)
{
tip4pflag = 1;
single_enable = 0;
respa_enable = 0;
tip4pflag = 1;
nmax = 0;
hneigh = NULL;

8
src/KSPACE/pair_lj_long_coul_long.cpp
View File

@ -87,14 +87,14 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
if (!comm->me && ewald_order & (1<<6))
error->warning(FLERR,"Mixing forced for lj coefficients");
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
error->warning(FLERR,"Using largest cut-off for lj/coul long long");
error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
if (!*(++arg))
error->all(FLERR,"Cut-offs missing in pair_style lj/coul");
error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
if (!((ewald_order^ewald_off) & (1<<1)))
error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long");
cut_lj_global = force->numeric(*(arg++));
if (narg == 4 && ((ewald_order & 0x42) == 0x42))
error->all(FLERR,"Only one cut-off allowed when requesting all long");
error->all(FLERR,"Only one cutoff allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_lj_global;

2
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -51,7 +51,7 @@ using namespace LAMMPS_NS;
PairLJLongTIP4PLong::PairLJLongTIP4PLong(LAMMPS *lmp) :
PairLJLongCoulLong(lmp)
{
tip4pflag = 1;
dispersionflag = tip4pflag = 1;
single_enable = 0;
respa_enable = 0;